(1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C28H32BrF6N3O4 — CID 171931873

About (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

(1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171931873) has the molecular formula C28H32BrF6N3O4 and a molecular weight of 668.47 g/mol. Its IUPAC name is (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171931873
• Molecular Formula: C28H32BrF6N3O4
• Molecular Weight: 668.47 g/mol
• Exact Mass: 667.15
• IUPAC Name: (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(C(F)(F)F)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31BrF3N3O2.C2HF3O2/c1-25(2,18-5-10-23(31-16-18)26(28,29)30)32-24(34)21-9-8-20(33-11-13-35-14-12-33)15-22(21)17-3-6-19(27)7-4-17;3-2(4,5)1(6)7/h3-7,10,16,20-22H,8-9,11-15H2,1-2H3,(H,32,34);(H,6,7)/t20-,21-,22+;/m1./s1
• InChIKey: XDPRWHGGRHZQOR-NAMGLFDPSA-N
• XLogP: 6.13
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.47
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 171931873) is (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(NC(=O)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)c1ccc(C(F)(F)F)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XDPRWHGGRHZQOR-NAMGLFDPSA-N. The full InChI is InChI=1S/C26H31BrF3N3O2.C2HF3O2/c1-25(2,18-5-10-23(31-16-18)26(28,29)30)32-24(34)21-9-8-20(33-11-13-35-14-12-33)15-22(21)17-3-6-19(27)7-4-17;3-2(4,5)1(6)7/h3-7,10,16,20-22H,8-9,11-15H2,1-2H3,(H,32,34);(H,6,7)/t20-,21-,22+;/m1./s1.

What are the key properties of (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?

(1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 668.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R)-2-(4-bromophenyl)-4-morpholin-4-yl-N-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-yl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171931873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).